1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone

C22H23FN2OS — CID 23138747

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccccn2)C1
InChIInChI=1S/C22H23FN2OS/c23-19-7-2-1-6-18(19)21(22(26)15-8-9-15)25-12-10-20(27)16(14-25)13-17-5-3-4-11-24-17/h1-7,11,13,15,20-21,27H,8-10,12,14H2/b16-13+
InChIKeyJFTOFRVILJEGJC-DTQAZKPQSA-N
MW382.50 g/mol
LogP4.33
Rot. Bonds5

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone (PubChem CID 23138747) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone
PubChem CID23138747
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone
SMILESO=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccccn2)C1
InChIInChI=1S/C22H23FN2OS/c23-19-7-2-1-6-18(19)21(22(26)15-8-9-15)25-12-10-20(27)16(14-25)13-17-5-3-4-11-24-17/h1-7,11,13,15,20-21,27H,8-10,12,14H2/b16-13+
InChIKeyJFTOFRVILJEGJC-DTQAZKPQSA-N
XLogP4.33
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone (CID 23138747) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone is O=C(C1CC1)C(c1ccccc1F)N1CCC(S)/C(=C/c2ccccn2)C1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The InChIKey is JFTOFRVILJEGJC-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H23FN2OS/c23-19-7-2-1-6-18(19)21(22(26)15-8-9-15)25-12-10-20(27)16(14-25)13-17-5-3-4-11-24-17/h1-7,11,13,15,20-21,27H,8-10,12,14H2/b16-13+.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone has a molecular weight of 382.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(pyridin-2-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 23138747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).